4-chloro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzene-1-sulfonamide

• ChemBase编号: 79216
• 分子式: C16H10Cl4N4O2S
• 平均质量: 464.1532
• 单一同位素质量: 461.9278573
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Nc1cc(ccc1)Nc1nc(nc(c1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl
• InChI: InChI=1S/C16H10Cl4N4O2S/c17-9-4-6-12(7-5-9)27(25,26)24-11-3-1-2-10(8-11)21-15-13(18)14(19)22-16(20)23-15/h1-8,24H,(H,21,22,23)
• InChIKey: VQIPRUAWRQHAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-{3-[(trichloropyrimidin-4-yl)amino]phenyl}benzenesulfonamide
• 别名: N1-{3-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl}-4-chlorobenzene-1-sulphonamide

登记号

• MDL号: MFCD00177893
• PubChem SID: 162043979
• PubChem CID: 2774843

理论计算性质

• Acid pKa: 7.8133025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5107803
• LogD (pH = 7.4): 5.3895645
• Log P: 5.5126457
• 摩尔折射率: 109.3285 cm^3
• 极化性: 42.073624 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false